6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline

C31H37FN2O — CID 155463984

About 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline

6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 155463984) has the molecular formula C31H37FN2O and a molecular weight of 472.65 g/mol. Its IUPAC name is 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 155463984
• Molecular Formula: C31H37FN2O
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.29
• IUPAC Name: 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline
• SMILES: Cc1c(-c2ccc3c(c2)CCNC3)cccc1-c1cccc(OCCCN2[C@H](C)CC[C@H]2C)c1F
• InChI: InChI=1S/C31H37FN2O/c1-21-11-12-22(2)34(21)17-6-18-35-30-10-5-9-29(31(30)32)28-8-4-7-27(23(28)3)25-13-14-26-20-33-16-15-24(26)19-25/h4-5,7-10,13-14,19,21-22,33H,6,11-12,15-18,20H2,1-3H3/t21-,22-/m1/s1
• InChIKey: IRHQKYKKSCOHEM-FGZHOGPDSA-N
• XLogP: 6.76
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline (CID 155463984) is 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline is Cc1c(-c2ccc3c(c2)CCNC3)cccc1-c1cccc(OCCCN2[C@H](C)CC[C@H]2C)c1F.

What is the InChIKey of 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is IRHQKYKKSCOHEM-FGZHOGPDSA-N. The full InChI is InChI=1S/C31H37FN2O/c1-21-11-12-22(2)34(21)17-6-18-35-30-10-5-9-29(31(30)32)28-8-4-7-27(23(28)3)25-13-14-26-20-33-16-15-24(26)19-25/h4-5,7-10,13-14,19,21-22,33H,6,11-12,15-18,20H2,1-3H3/t21-,22-/m1/s1.

What are the key properties of 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline?

6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 472.65 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-fluorophenyl]-2-methylphenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 155463984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).